(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C29H34O4 — CID 139628702

About (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 139628702) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 139628702
• Molecular Formula: C29H34O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COCc1ccccc1
• InChI: InChI=1S/C29H34O4/c1-19-15-25-23-10-9-21-16-22(30)11-13-27(21,2)24(23)12-14-28(25,3)29(19,32)26(31)18-33-17-20-7-5-4-6-8-20/h4-8,11-13,16,19,23,25,32H,9-10,14-15,17-18H2,1-3H3/t19-,23+,25-,27-,28-,29-/m0/s1
• InChIKey: OTEKDXZJOODMGJ-PDVDNGDPSA-N
• XLogP: 4.98
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 139628702) is (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COCc1ccccc1.

What is the InChIKey of (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is OTEKDXZJOODMGJ-PDVDNGDPSA-N. The full InChI is InChI=1S/C29H34O4/c1-19-15-25-23-10-9-21-16-22(30)11-13-27(21,2)24(23)12-14-28(25,3)29(19,32)26(31)18-33-17-20-7-5-4-6-8-20/h4-8,11-13,16,19,23,25,32H,9-10,14-15,17-18H2,1-3H3/t19-,23+,25-,27-,28-,29-/m0/s1.

What are the key properties of (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 446.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139628702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).